000 02738nam a22004935i 4500
001 978-3-642-40421-4
003 DE-He213
005 20140220082520.0
007 cr nn 008mamaa
008 131119s2014 gw | s |||| 0|eng d
020 _a9783642404214
_9978-3-642-40421-4
024 7 _a10.1007/978-3-642-40421-4
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541.2
_223
100 1 _aZhang, Igor Ying.
_eauthor.
245 1 2 _aA New-Generation Density Functional
_h[electronic resource] :
_bTowards Chemical Accuracy for Chemistry of Main Group Elements /
_cby Igor Ying Zhang, Xin Xu.
264 1 _aBerlin, Heidelberg :
_bSpringer Berlin Heidelberg :
_bImprint: Springer,
_c2014.
300 _aIX, 110 p. 31 illus., 15 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringerBriefs in Molecular Science,
_x2191-5407
505 0 _aAn overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks.
520 _aA New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.
650 0 _aChemistry.
650 0 _aBiology
_xData processing.
650 0 _aQuantum theory.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aQuantum Physics.
650 2 4 _aComputer Appl. in Life Sciences.
650 2 4 _aComputer Applications in Chemistry.
700 1 _aXu, Xin.
_eauthor.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9783642404207
830 0 _aSpringerBriefs in Molecular Science,
_x2191-5407
856 4 0 _uhttp://dx.doi.org/10.1007/978-3-642-40421-4
912 _aZDB-2-CMS
999 _c93423
_d93423